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SeBr3N

Alexandria ALEX

Alex-ID: agm005754470 · Space group: P-1 (#2)

Basic Information

Formula
SeBr3N
Alex-ID
agm005754470
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
365.35
ų
Cell a
13.8956
Å
Cell b
11.0663
Å
Cell c
8.6860
Å
α angle
158.48
°
β angle
106.02
°
γ angle
61.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SeBr3N
Se
2.00 · 20.0%
Br
6.00 · 60.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4240
eV/atom
Formation energy
0.3235
eV/atom
Corrected total energy
-29.6881
eV
Raw total energy
-29.6881
eV

Electronic Structure

Indirect band gap
1.2667
eV
Direct band gap
1.2998
eV
DOS at Fermi level
-0.0052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8405_spg2

Decomposition

SeBr4 N2 SeN

Computed at

2023-07-08 00:12:55.007819

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754470).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005754470
data_agm005754470
_cell_length_a     13.89555
_cell_length_b     11.06634
_cell_length_c     8.68602
_cell_angle_alpha  158.48316
_cell_angle_beta   106.01506
_cell_angle_gamma  61.37548
_cell_volume       365.35169
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Se1 Se 0.98193 0.45513 0.69381 1.00000
  Se2 Se 0.38621 0.84471 0.36068 1.00000
  Br1 Br 0.13896 0.24394 0.31920 1.00000
  Br2 Br 0.22917 0.05594 0.73535 1.00000
  Br3 Br 0.54951 0.12024 0.36755 1.00000
  Br4 Br 0.58246 0.66178 0.38040 1.00000
  Br5 Br 0.81862 0.17952 0.68687 1.00000
  Br6 Br 0.78570 0.63799 0.67402 1.00000
  N1 N 0.41153 0.38393 0.76764 1.00000
  N2 N 0.95659 0.91592 0.28687 1.00000
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